CID 131786344

Cl(i-13:0/a-17:0/i-14:0/i-21:0)[rac]

Structural Information

Molecular Formula
C74H144O17P2
SMILES
CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C74H144O17P2/c1-9-67(8)53-45-37-29-20-17-18-22-32-41-49-57-74(79)91-70(61-85-72(77)55-47-39-33-25-28-36-44-52-66(6)7)63-89-93(82,83)87-59-68(75)58-86-92(80,81)88-62-69(60-84-71(76)54-46-38-30-24-23-27-35-43-51-65(4)5)90-73(78)56-48-40-31-21-16-14-12-10-11-13-15-19-26-34-42-50-64(2)3/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t67?,68?,69-,70-/m1/s1
InChIKey
KNJPDEKGEXUOCF-JURSQTESSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1366.9879 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.9952 425.5
[M+Na]+ 1389.9771 419.2
[M-H]- 1365.9806 420.4
[M+NH4]+ 1385.0217 447.9
[M+K]+ 1405.9511 437.8
[M+H-H2O]+ 1349.9852 409.0
[M+HCOO]- 1411.9861 393.3
[M+CH3COO]- 1426.0018 369.8
[M+Na-2H]- 1387.9626 390.6
[M]+ 1366.9874 450.1
[M]- 1366.9884 450.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.